benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium

C34H42ClN6O3+ — CID 44548665

IUPACbenzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1
InChIInChI=1S/C34H41ClN6O3/c1-43-28-16-12-25(13-17-28)10-6-21-41(24-27-8-4-3-5-9-27,22-7-11-26-14-18-29(44-2)19-15-26)23-20-38-34(42)30-32(36)40-33(37)31(35)39-30/h3-5,8-9,12-19H,6-7,10-11,20-24H2,1-2H3,(H4-,36,37,38,40,42)/p+1
InChIKeyGVYUBRLOBIBGPW-UHFFFAOYSA-O
MW618.20 g/mol
LogP5.32
Rot. Bonds16

About benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium

benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium (PubChem CID 44548665) has the molecular formula C34H42ClN6O3+ and a molecular weight of 618.20 g/mol. Its IUPAC name is benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium.

Molecular Properties

Compound Namebenzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
PubChem CID44548665
Molecular FormulaC34H42ClN6O3+
Molecular Weight618.20 g/mol
Exact Mass617.30
IUPAC Namebenzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1
InChIInChI=1S/C34H41ClN6O3/c1-43-28-16-12-25(13-17-28)10-6-21-41(24-27-8-4-3-5-9-27,22-7-11-26-14-18-29(44-2)19-15-26)23-20-38-34(42)30-32(36)40-33(37)31(35)39-30/h3-5,8-9,12-19H,6-7,10-11,20-24H2,1-2H3,(H4-,36,37,38,40,42)/p+1
InChIKeyGVYUBRLOBIBGPW-UHFFFAOYSA-O
XLogP5.32
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium?
The IUPAC name of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium (CID 44548665) is benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium.
What is the SMILES notation for benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium?
The canonical SMILES for benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium is COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2)cc1.
What is the InChIKey of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium?
The InChIKey is GVYUBRLOBIBGPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41ClN6O3/c1-43-28-16-12-25(13-17-28)10-6-21-41(24-27-8-4-3-5-9-27,22-7-11-26-14-18-29(44-2)19-15-26)23-20-38-34(42)30-32(36)40-33(37)31(35)39-30/h3-5,8-9,12-19H,6-7,10-11,20-24H2,1-2H3,(H4-,36,37,38,40,42)/p+1.
What are the key properties of benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium?
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium has a molecular weight of 618.20 g/mol, XLogP of 5.32, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium is sourced from PubChem (CID 44548665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).